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Database: PDB
Entry: 4IEH
LinkDB: 4IEH
Original site: 4IEH 
HEADER    APOPTOSIS/INHIBITOR                     13-DEC-12   4IEH              
TITLE     CRYSTAL STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH A SMALL MOLECULE     
TITLE    2 INHIBITOR TARGETING BCL-2 BH3 DOMAIN INTERACTIONS                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1 CHIMERA;   
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SEE REMARK 999;                                            
COMPND   5 SYNONYM: BCL2-L-1, APOPTOSIS REGULATOR BCL-X;                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BCL2, BCL2L, BCL2L1, BCLX;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PROTEIN-PROTEIN INTERACTION, ALPHA HELICAL, PRO-APOPTOSIS, CYTOCHROME 
KEYWDS   2 C RELEASE, CASPASE ACTIVATION, BIM, BAK, BAD, PUMA, APOPTOSIS-       
KEYWDS   3 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    X.XIE,R.KULATHILA                                                     
REVDAT   3   26-JUL-17 4IEH    1       SOURCE REMARK                            
REVDAT   2   24-SEP-14 4IEH    1       JRNL                                     
REVDAT   1   10-JUL-13 4IEH    0                                                
JRNL        AUTH   B.B.TOURE,K.MILLER-MOSLIN,N.YUSUFF,L.PEREZ,M.DORE,C.JOUD,    
JRNL        AUTH 2 W.MICHAEL,L.DIPIETRO,S.VAN DER PLAS,M.MCEWAN,F.LENOIR,M.HOE, 
JRNL        AUTH 3 R.KARKI,C.SPRINGER,J.SULLIVAN,K.LEVINE,C.FIORILLA,X.XIE,     
JRNL        AUTH 4 R.KULATHILA,K.HERLIHY,D.PORTER,M.VISSER                      
JRNL        TITL   THE ROLE OF THE ACIDITY OF N-HETEROARYL SULFONAMIDES AS      
JRNL        TITL 2 INHIBITORS OF BCL-2 FAMILY PROTEIN-PROTEIN INTERACTIONS.     
JRNL        REF    ACS MED CHEM LETT             V.   4   186 2013              
JRNL        REFN                   ISSN 1948-5875                               
JRNL        PMID   24900652                                                     
JRNL        DOI    10.1021/ML300321D                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.74                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 15959                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.181                           
REMARK   3   R VALUE            (WORKING SET) : 0.179                           
REMARK   3   FREE R VALUE                     : 0.218                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 798                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 45.7512 -  3.8154    0.99     2675   141  0.1840 0.2318        
REMARK   3     2  3.8154 -  3.0285    1.00     2544   134  0.1579 0.1876        
REMARK   3     3  3.0285 -  2.6458    1.00     2512   132  0.1740 0.1893        
REMARK   3     4  2.6458 -  2.4039    1.00     2494   132  0.1750 0.2113        
REMARK   3     5  2.4039 -  2.2316    1.00     2482   130  0.1803 0.2638        
REMARK   3     6  2.2316 -  2.1000    1.00     2454   129  0.2018 0.2528        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.32                                          
REMARK   3   B_SOL              : 46.18                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.230            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.490           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 32.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -3.71990                                             
REMARK   3    B22 (A**2) : -3.71990                                             
REMARK   3    B33 (A**2) : 7.43980                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           1261                                  
REMARK   3   ANGLE     :  0.980           1713                                  
REMARK   3   CHIRALITY :  0.061            168                                  
REMARK   3   PLANARITY :  0.006            216                                  
REMARK   3   DIHEDRAL  : 22.356            442                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4IEH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-DEC-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000076650.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-JUN-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL SI(111)             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15960                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.100                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.09400                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.15                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.10                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.46800                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASES                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 62.84                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.31                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.05 M SUCCINIC ACID, 0.25 M SODIUM      
REMARK 280  MALONATE, 12% PEG3350, 0.1 M TRIS-HCL, PH 8.6, VAPOR DIFFUSION,     
REMARK 280  TEMPERATURE 277.0K                                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       48.10250            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       36.76450            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       36.76450            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       72.15375            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       36.76450            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       36.76450            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       24.05125            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       36.76450            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       36.76450            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       72.15375            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       36.76450            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       36.76450            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       24.05125            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       48.10250            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     GLY A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     ALA A    32                                                      
REMARK 465     GLY A    33                                                      
REMARK 465     ASP A    34                                                      
REMARK 465     ASP A    35                                                      
REMARK 465     VAL A    36                                                      
REMARK 465     GLU A    37                                                      
REMARK 465     GLU A    38                                                      
REMARK 465     ASN A    39                                                      
REMARK 465     ARG A    40                                                      
REMARK 465     THR A    41                                                      
REMARK 465     GLU A    42                                                      
REMARK 465     ALA A    43                                                      
REMARK 465     PRO A    44                                                      
REMARK 465     GLU A    45                                                      
REMARK 465     GLY A    46                                                      
REMARK 465     THR A    47                                                      
REMARK 465     GLU A    48                                                      
REMARK 465     SER A   164                                                      
REMARK 465     MET A   165                                                      
REMARK 465     ARG A   166                                                      
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1E9 A 201                 
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 PROTEIN IS A CHIMERA COMPRISING RESIDUES 1-34 OF BCL-2 (UNP P10415), 
REMARK 999 RESIDUES 29-44 OF BCL-X (UNP Q07817), AND RESIDUES 92-207 OF BCL-2   
REMARK 999 (UNP P10415).                                                        
DBREF  4IEH A    1    34  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  4IEH A   35    50  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  4IEH A   51   166  UNP    P10415   BCL2_HUMAN      92    207             
SEQADV 4IEH GLY A   -2  UNP  P10415              CLONING ARTIFACT               
SEQADV 4IEH SER A   -1  UNP  P10415              CLONING ARTIFACT               
SEQADV 4IEH HIS A    0  UNP  P10415              CLONING ARTIFACT               
SEQRES   1 A  169  GLY SER HIS MET ALA HIS ALA GLY ARG THR GLY TYR ASP          
SEQRES   2 A  169  ASN ARG GLU ILE VAL MET LYS TYR ILE HIS TYR LYS LEU          
SEQRES   3 A  169  SER GLN ARG GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL          
SEQRES   4 A  169  GLU GLU ASN ARG THR GLU ALA PRO GLU GLY THR GLU SER          
SEQRES   5 A  169  GLU VAL VAL HIS LEU THR LEU ARG GLN ALA GLY ASP ASP          
SEQRES   6 A  169  PHE SER ARG ARG TYR ARG ARG ASP PHE ALA GLU MET SER          
SEQRES   7 A  169  SER GLN LEU HIS LEU THR PRO PHE THR ALA ARG GLY ARG          
SEQRES   8 A  169  PHE ALA THR VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL          
SEQRES   9 A  169  ASN TRP GLY ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY          
SEQRES  10 A  169  VAL MET CYS VAL GLU SER VAL ASN ARG GLU MET SER PRO          
SEQRES  11 A  169  LEU VAL ASP ASN ILE ALA LEU TRP MET THR GLU TYR LEU          
SEQRES  12 A  169  ASN ARG HIS LEU HIS THR TRP ILE GLN ASP ASN GLY GLY          
SEQRES  13 A  169  TRP ASP ALA PHE VAL GLU LEU TYR GLY PRO SER MET ARG          
HET    1E9  A 201      59                                                       
HETNAM     1E9 N-(6-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-             
HETNAM   2 1E9  YL}-1,1-DIOXIDO-1,2-BENZOTHIAZOL-3-YL)-4-{[(2R)-4-              
HETNAM   3 1E9  (DIMETHYLAMINO)-1-(PHENYLSULFANYL)BUTAN-2-YL]AMINO}-3-          
HETNAM   4 1E9  NITROBENZENESULFONAMIDE                                         
FORMUL   2  1E9    C42 H44 CL N7 O6 S3                                          
FORMUL   3  HOH   *184(H2 O)                                                    
HELIX    1   1 ASP A   10  ARG A   26  1                                  17    
HELIX    2   2 GLU A   50  TYR A   67  1                                  18    
HELIX    3   3 TYR A   67  SER A   75  1                                   9    
HELIX    4   4 SER A   76  LEU A   78  5                                   3    
HELIX    5   5 THR A   84  PHE A   97  1                                  14    
HELIX    6   6 ASN A  102  ARG A  123  1                                  22    
HELIX    7   7 PRO A  127  LEU A  144  1                                  18    
HELIX    8   8 LEU A  144  ASN A  151  1                                   8    
HELIX    9   9 GLY A  152  GLY A  162  1                                  11    
SITE     1 AC1 20 ALA A  59  ASP A  62  ARG A  66  TYR A  67                    
SITE     2 AC1 20 PHE A  71  MET A  74  GLY A 104  ARG A 105                    
SITE     3 AC1 20 VAL A 107  ALA A 108  GLU A 124  MET A 125                    
SITE     4 AC1 20 SER A 126  PHE A 157  TYR A 161  HOH A 319                    
SITE     5 AC1 20 HOH A 360  HOH A 366  HOH A 367  HOH A 436                    
CRYST1   73.529   73.529   96.205  90.00  90.00  90.00 P 43 21 2     8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.013600  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013600  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010394        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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